data_6536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,15N,13C backbone and sidechain assignment for human ADAP hSH3-1 domain in reduced form ; _BMRB_accession_number 6536 _BMRB_flat_file_name bmr6536.str _Entry_type original _Submission_date 2005-03-07 _Accession_date 2005-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zimmermann Juergen . . 2 Freund Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "13C chemical shifts" 239 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-08 original BMRB . stop_ _Original_release_date 2015-05-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignment of the reduced and oxidized forms of the human ADAP hSH3-1 domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zimmermann Juergen . . 2 Freund Christian . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 94 _Page_last 94 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hSH3-1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hSH3-1 domain' $hSH3-1_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hSH3-1_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hSH3-1 domain' _Molecular_mass 11861.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; EKKEQKEKEKKEQEIKKKFK LTGPIQVIHLAKACCDVKGG KNELSFKQGEQIEIIRITDN PEGKWLGRTARGSYGYIKTT AVEIDYDSLKLKKDLE ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LYS 3 LYS 4 GLU 5 GLN 6 LYS 7 GLU 8 LYS 9 GLU 10 LYS 11 LYS 12 GLU 13 GLN 14 GLU 15 ILE 16 LYS 17 LYS 18 LYS 19 PHE 20 LYS 21 LEU 22 THR 23 GLY 24 PRO 25 ILE 26 GLN 27 VAL 28 ILE 29 HIS 30 LEU 31 ALA 32 LYS 33 ALA 34 CYS 35 CYS 36 ASP 37 VAL 38 LYS 39 GLY 40 GLY 41 LYS 42 ASN 43 GLU 44 LEU 45 SER 46 PHE 47 LYS 48 GLN 49 GLY 50 GLU 51 GLN 52 ILE 53 GLU 54 ILE 55 ILE 56 ARG 57 ILE 58 THR 59 ASP 60 ASN 61 PRO 62 GLU 63 GLY 64 LYS 65 TRP 66 LEU 67 GLY 68 ARG 69 THR 70 ALA 71 ARG 72 GLY 73 SER 74 TYR 75 GLY 76 TYR 77 ILE 78 LYS 79 THR 80 THR 81 ALA 82 VAL 83 GLU 84 ILE 85 ASP 86 TYR 87 ASP 88 SER 89 LEU 90 LYS 91 LEU 92 LYS 93 LYS 94 ASP 95 LEU 96 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Cell_type $hSH3-1_domain human 9606 Eukaryota Metazoa Homo sapiens 'T cells' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hSH3-1_domain 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSH3-1_domain 1.0 mM '[U-13C; U-15N]' NaCl 20 mM . Potassiumdihydrogenphosphate 50 mM . Dithtiothreitol 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AZARA _Version 2.0 loop_ _Task 'data processing' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_NOESY _Sample_label $sample_1 save_ save_13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_NOESY _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY _Sample_label $sample_1 save_ save_15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 pH temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 15N_NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'hSH3-1 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 10 LYS H H 8.247 0.002 1 2 . 10 LYS N N 121.278 0.002 1 3 . 11 LYS C C 171.155 0.002 1 4 . 12 GLU H H 8.242 0.014 1 5 . 12 GLU HA H 3.849 0.001 1 6 . 12 GLU HB2 H 1.974 0.019 2 7 . 12 GLU HB3 H 2.128 0.002 2 8 . 12 GLU C C 171.493 0.002 1 9 . 12 GLU N N 119.280 0.015 1 10 . 13 GLN H H 8.149 0.012 1 11 . 13 GLN HA H 4.091 0.018 1 12 . 13 GLN HB2 H 2.063 0.017 1 13 . 13 GLN HB3 H 2.063 0.017 1 14 . 13 GLN CA C 58.762 0.247 1 15 . 13 GLN CD C 171.700 0.002 1 16 . 13 GLN N N 118.289 0.014 1 17 . 14 GLU H H 8.165 0.009 1 18 . 14 GLU HA H 4.064 0.038 1 19 . 14 GLU HB2 H 2.165 0.039 2 20 . 14 GLU HB3 H 2.158 0.023 2 21 . 14 GLU C C 170.655 0.002 1 22 . 14 GLU CA C 58.903 0.073 1 23 . 14 GLU CB C 29.286 0.102 1 24 . 14 GLU N N 121.306 0.030 1 25 . 15 ILE H H 7.922 0.016 1 26 . 15 ILE HA H 3.689 0.028 1 27 . 15 ILE HB H 1.798 0.011 1 28 . 15 ILE HG12 H 1.144 0.022 2 29 . 15 ILE HG13 H 1.264 0.010 2 30 . 15 ILE HG2 H 0.613 0.034 1 31 . 15 ILE HD1 H 0.363 0.014 1 32 . 15 ILE C C 172.150 0.002 1 33 . 15 ILE CA C 63.599 0.179 1 34 . 15 ILE CB C 37.317 0.100 1 35 . 15 ILE CG1 C 27.933 0.013 1 36 . 15 ILE CG2 C 12.523 0.091 1 37 . 15 ILE CD1 C 17.302 0.064 1 38 . 15 ILE N N 121.346 0.028 1 39 . 16 LYS H H 8.203 0.010 1 40 . 16 LYS HA H 3.824 0.022 1 41 . 16 LYS HB2 H 1.834 0.002 2 42 . 16 LYS HB3 H 2.013 0.021 2 43 . 16 LYS HD2 H 1.611 0.002 1 44 . 16 LYS HD3 H 1.611 0.002 1 45 . 16 LYS HE2 H 2.846 0.048 1 46 . 16 LYS HE3 H 2.846 0.048 1 47 . 16 LYS C C 170.788 0.002 1 48 . 16 LYS CA C 60.523 0.053 1 49 . 16 LYS CB C 31.792 0.363 1 50 . 16 LYS N N 118.895 0.074 1 51 . 17 LYS H H 7.718 0.022 1 52 . 17 LYS HA H 4.048 0.036 1 53 . 17 LYS HB2 H 1.863 0.031 1 54 . 17 LYS HB3 H 1.863 0.031 1 55 . 17 LYS C C 170.637 0.002 1 56 . 17 LYS CB C 32.561 0.212 1 57 . 17 LYS N N 117.452 0.098 1 58 . 18 LYS H H 8.007 0.010 1 59 . 18 LYS HA H 3.786 0.006 1 60 . 18 LYS HB2 H 1.349 0.019 2 61 . 18 LYS HB3 H 1.602 0.010 2 62 . 18 LYS HG2 H 0.345 0.010 2 63 . 18 LYS HG3 H 0.930 0.006 2 64 . 18 LYS HE2 H 2.693 0.010 1 65 . 18 LYS HE3 H 2.693 0.010 1 66 . 18 LYS C C 172.090 0.002 1 67 . 18 LYS CA C 59.334 0.176 1 68 . 18 LYS CB C 32.473 0.105 1 69 . 18 LYS CG C 24.196 0.049 1 70 . 18 LYS CE C 41.788 0.068 1 71 . 18 LYS N N 120.393 0.025 1 72 . 19 PHE H H 7.664 0.005 1 73 . 19 PHE HA H 4.736 0.004 1 74 . 19 PHE HB2 H 2.414 0.016 2 75 . 19 PHE HB3 H 3.416 0.013 2 76 . 19 PHE HD1 H 7.071 0.022 1 77 . 19 PHE HE1 H 7.486 0.009 1 78 . 19 PHE HZ H 6.704 0.014 1 79 . 19 PHE C C 176.630 0.002 1 80 . 19 PHE CB C 39.139 0.092 1 81 . 19 PHE CD1 C 124.975 0.053 1 82 . 19 PHE CE1 C 114.754 0.144 1 83 . 19 PHE CZ C 121.384 0.081 1 84 . 19 PHE N N 112.690 0.066 1 85 . 20 LYS H H 7.662 0.013 1 86 . 20 LYS HA H 3.930 0.021 1 87 . 20 LYS HB2 H 1.893 0.018 2 88 . 20 LYS HB3 H 2.091 0.011 2 89 . 20 LYS HG2 H 1.372 0.016 1 90 . 20 LYS HG3 H 1.372 0.016 1 91 . 20 LYS HE2 H 3.016 0.002 1 92 . 20 LYS HE3 H 3.016 0.002 1 93 . 20 LYS C C 174.041 0.002 1 94 . 20 LYS CA C 57.174 0.098 1 95 . 20 LYS CG C 25.144 0.011 1 96 . 20 LYS N N 118.774 0.019 1 97 . 21 LEU H H 8.419 0.018 1 98 . 21 LEU HA H 4.595 0.058 1 99 . 21 LEU HB2 H 1.525 0.004 1 100 . 21 LEU HB3 H 1.525 0.004 1 101 . 21 LEU HD1 H 0.815 0.034 2 102 . 21 LEU HD2 H 0.762 0.030 2 103 . 21 LEU CA C 54.151 0.138 1 104 . 21 LEU CD1 C 23.815 0.002 2 105 . 21 LEU CD2 C 25.788 0.060 2 106 . 21 LEU N N 120.140 0.024 1 107 . 22 THR H H 8.481 0.003 1 108 . 22 THR HA H 4.396 0.007 1 109 . 22 THR HB H 4.184 0.010 1 110 . 22 THR HG2 H 1.113 0.004 1 111 . 22 THR C C 175.475 0.002 1 112 . 22 THR CA C 61.031 0.027 1 113 . 22 THR CB C 70.163 0.007 1 114 . 22 THR CG2 C 21.295 0.106 1 115 . 22 THR N N 115.696 0.044 1 116 . 23 GLY H H 8.187 0.010 1 117 . 23 GLY HA2 H 4.758 0.003 1 118 . 23 GLY HA3 H 4.758 0.003 1 119 . 23 GLY N N 111.845 0.128 1 120 . 24 PRO HA H 4.309 0.029 1 121 . 24 PRO HB2 H 1.681 0.012 2 122 . 24 PRO HB3 H 2.207 0.012 2 123 . 24 PRO HG2 H 1.926 0.004 1 124 . 24 PRO HG3 H 1.926 0.004 1 125 . 24 PRO HD2 H 3.528 0.017 1 126 . 24 PRO HD3 H 3.528 0.017 1 127 . 24 PRO C C 172.897 0.002 1 128 . 24 PRO CA C 62.637 0.230 1 129 . 24 PRO CB C 31.991 0.071 1 130 . 24 PRO CG C 27.282 0.029 1 131 . 24 PRO CD C 49.424 0.019 1 132 . 25 ILE H H 8.564 0.011 1 133 . 25 ILE HA H 3.943 0.005 1 134 . 25 ILE HB H 1.746 0.002 1 135 . 25 ILE HG12 H 0.830 0.019 1 136 . 25 ILE HG13 H 0.830 0.019 1 137 . 25 ILE HG2 H 0.989 0.013 1 138 . 25 ILE HD1 H 0.817 0.002 1 139 . 25 ILE C C 174.249 0.002 1 140 . 25 ILE CA C 62.032 0.355 1 141 . 25 ILE CB C 37.285 0.027 1 142 . 25 ILE CG1 C 18.085 0.050 1 143 . 25 ILE CG2 C 28.212 0.066 1 144 . 25 ILE N N 123.558 0.046 1 145 . 26 GLN H H 9.081 0.010 1 146 . 26 GLN HA H 4.509 0.004 1 147 . 26 GLN HB2 H 1.799 0.004 2 148 . 26 GLN HB3 H 1.837 0.001 2 149 . 26 GLN HG2 H 2.107 0.013 1 150 . 26 GLN HG3 H 2.107 0.013 1 151 . 26 GLN C C 176.735 0.002 1 152 . 26 GLN CA C 53.785 0.074 1 153 . 26 GLN CG C 33.585 0.238 1 154 . 26 GLN N N 129.643 0.007 1 155 . 27 VAL H H 8.288 0.020 1 156 . 27 VAL HA H 3.691 0.010 1 157 . 27 VAL HB H 1.828 0.042 1 158 . 27 VAL HG1 H 0.667 0.028 2 159 . 27 VAL HG2 H 0.641 0.024 2 160 . 27 VAL C C 173.739 0.002 1 161 . 27 VAL CA C 63.064 0.002 1 162 . 27 VAL CG1 C 21.596 0.051 1 163 . 27 VAL N N 120.760 0.022 1 164 . 28 ILE H H 8.879 0.012 1 165 . 28 ILE HA H 3.705 0.017 1 166 . 28 ILE HB H 1.130 0.009 1 167 . 28 ILE HG2 H 0.862 0.013 1 168 . 28 ILE HD1 H 0.284 0.015 1 169 . 28 ILE C C 174.373 0.002 1 170 . 28 ILE CB C 38.878 0.037 1 171 . 28 ILE CG2 C 27.228 0.131 1 172 . 28 ILE CD1 C 16.748 0.051 1 173 . 28 ILE N N 128.273 0.025 1 174 . 29 HIS H H 7.114 0.027 1 175 . 29 HIS HA H 4.845 0.003 1 176 . 29 HIS HB2 H 2.247 0.024 2 177 . 29 HIS HB3 H 2.917 0.024 2 178 . 29 HIS HD1 H 5.875 0.008 1 179 . 29 HIS C C 176.547 0.002 1 180 . 29 HIS CB C 35.062 0.067 1 181 . 29 HIS N N 111.489 0.064 1 182 . 30 LEU H H 8.755 0.014 1 183 . 30 LEU HA H 4.788 0.046 1 184 . 30 LEU HB2 H 1.472 0.006 2 185 . 30 LEU HB3 H 1.649 0.036 2 186 . 30 LEU HD2 H 0.827 0.018 1 187 . 30 LEU C C 174.782 0.002 1 188 . 30 LEU CB C 43.173 0.007 1 189 . 30 LEU CD2 C 24.681 0.259 1 190 . 30 LEU N N 122.984 0.029 1 191 . 31 ALA H H 8.852 0.011 1 192 . 31 ALA HA H 4.991 0.028 1 193 . 31 ALA HB H 1.038 0.014 1 194 . 31 ALA C C 174.907 0.002 1 195 . 31 ALA CA C 49.929 0.020 1 196 . 31 ALA CB C 23.213 0.111 1 197 . 31 ALA N N 124.629 0.043 1 198 . 32 LYS H H 8.560 0.013 1 199 . 32 LYS HA H 4.970 0.046 1 200 . 32 LYS HB2 H 1.504 0.040 2 201 . 32 LYS HB3 H 1.514 0.052 2 202 . 32 LYS HG2 H 1.229 0.037 1 203 . 32 LYS HG3 H 1.229 0.037 1 204 . 32 LYS HE2 H 2.890 0.002 1 205 . 32 LYS HE3 H 2.890 0.002 1 206 . 32 LYS C C 173.518 0.002 1 207 . 32 LYS N N 120.066 0.051 1 208 . 33 ALA H H 8.765 0.015 1 209 . 33 ALA HA H 4.497 0.030 1 210 . 33 ALA HB H 1.569 0.027 1 211 . 33 ALA C C 169.938 0.002 1 212 . 33 ALA CA C 52.622 0.134 1 213 . 33 ALA CB C 21.587 0.192 1 214 . 33 ALA N N 126.814 0.045 1 215 . 34 CYS H H 9.517 0.018 1 216 . 34 CYS HA H 4.649 0.057 1 217 . 34 CYS HB2 H 2.888 0.057 2 218 . 34 CYS HB3 H 2.980 0.002 2 219 . 34 CYS C C 176.820 0.002 1 220 . 34 CYS N N 122.881 0.013 1 221 . 35 CYS H H 7.802 0.012 1 222 . 35 CYS HA H 4.745 0.002 1 223 . 35 CYS HB2 H 3.053 0.006 1 224 . 35 CYS HB3 H 3.053 0.006 1 225 . 35 CYS C C 179.331 0.002 1 226 . 35 CYS N N 113.196 0.050 1 227 . 36 ASP H H 8.417 0.016 1 228 . 36 ASP HA H 4.882 0.027 1 229 . 36 ASP HB2 H 1.847 0.076 2 230 . 36 ASP HB3 H 2.586 0.007 2 231 . 36 ASP C C 173.451 0.002 1 232 . 36 ASP N N 118.031 0.017 1 233 . 37 VAL H H 8.476 0.013 1 234 . 37 VAL HA H 3.883 0.006 1 235 . 37 VAL HB H 0.341 0.014 1 236 . 37 VAL HG1 H 0.513 0.027 2 237 . 37 VAL HG2 H 0.626 0.025 2 238 . 37 VAL C C 174.920 0.002 1 239 . 37 VAL CA C 62.121 0.002 1 240 . 37 VAL CB C 35.606 0.059 1 241 . 37 VAL CG1 C 20.423 0.162 2 242 . 37 VAL CG2 C 24.374 0.066 2 243 . 37 VAL N N 123.235 0.046 1 244 . 38 LYS H H 8.431 0.007 1 245 . 38 LYS HA H 4.352 0.021 1 246 . 38 LYS HB2 H 1.596 0.006 2 247 . 38 LYS HB3 H 1.717 0.006 2 248 . 38 LYS HG2 H 1.261 0.013 2 249 . 38 LYS HG3 H 1.350 0.004 2 250 . 38 LYS HD2 H 2.017 0.002 1 251 . 38 LYS HD3 H 2.017 0.002 1 252 . 38 LYS C C 173.670 0.002 1 253 . 38 LYS CA C 55.030 0.032 1 254 . 38 LYS CG C 24.580 0.008 1 255 . 38 LYS N N 129.455 0.020 1 256 . 39 GLY H H 8.747 0.016 1 257 . 39 GLY HA2 H 3.347 0.006 2 258 . 39 GLY HA3 H 3.739 0.010 2 259 . 39 GLY C C 175.629 0.002 1 260 . 39 GLY CA C 45.275 0.133 1 261 . 39 GLY N N 114.588 0.066 1 262 . 40 GLY H H 8.848 0.011 1 263 . 40 GLY HA2 H 3.703 0.009 2 264 . 40 GLY HA3 H 4.265 0.028 2 265 . 40 GLY C C 176.099 0.002 1 266 . 40 GLY CA C 43.758 0.010 1 267 . 40 GLY N N 111.011 0.010 1 268 . 41 LYS H H 8.543 0.020 1 269 . 41 LYS HB2 H 1.797 0.002 1 270 . 41 LYS HB3 H 1.797 0.002 1 271 . 41 LYS C C 172.415 0.002 1 272 . 41 LYS N N 122.714 0.088 1 273 . 42 ASN H H 9.061 0.005 1 274 . 42 ASN HA H 4.724 0.035 1 275 . 42 ASN HB2 H 3.296 0.030 1 276 . 42 ASN HB3 H 3.296 0.030 1 277 . 42 ASN C C 176.407 0.002 1 278 . 42 ASN CA C 54.640 0.002 1 279 . 42 ASN CB C 37.618 0.014 1 280 . 42 ASN N N 118.476 0.019 1 281 . 43 GLU H H 7.950 0.016 1 282 . 43 GLU HA H 4.934 0.016 1 283 . 43 GLU HB2 H 1.932 0.021 2 284 . 43 GLU HB3 H 2.076 0.040 2 285 . 43 GLU HG2 H 2.378 0.007 1 286 . 43 GLU HG3 H 2.378 0.007 1 287 . 43 GLU C C 173.583 0.002 1 288 . 43 GLU N N 117.230 0.027 1 289 . 44 LEU H H 7.973 0.012 1 290 . 44 LEU HA H 4.202 0.020 1 291 . 44 LEU HB2 H 1.218 0.030 2 292 . 44 LEU HB3 H 1.528 0.021 2 293 . 44 LEU HD1 H 0.641 0.014 1 294 . 44 LEU C C 174.022 0.002 1 295 . 44 LEU CB C 44.280 0.023 1 296 . 44 LEU CD1 C 24.393 0.057 1 297 . 44 LEU N N 122.786 0.066 1 298 . 45 SER H H 7.932 0.006 1 299 . 45 SER HA H 4.633 0.022 1 300 . 45 SER HB2 H 3.691 0.008 2 301 . 45 SER HB3 H 3.903 0.014 2 302 . 45 SER C C 176.863 0.002 1 303 . 45 SER CA C 57.492 0.002 1 304 . 45 SER CB C 64.833 0.052 1 305 . 45 SER N N 116.637 0.011 1 306 . 46 PHE H H 8.151 0.012 1 307 . 46 PHE HA H 4.808 0.018 1 308 . 46 PHE HB2 H 2.947 0.020 2 309 . 46 PHE HB3 H 3.177 0.019 2 310 . 46 PHE HD1 H 6.673 0.011 1 311 . 46 PHE HE1 H 7.249 0.032 1 312 . 46 PHE HZ H 7.040 0.023 1 313 . 46 PHE C C 176.147 0.002 1 314 . 46 PHE CA C 56.091 0.250 1 315 . 46 PHE CB C 39.564 0.070 1 316 . 46 PHE CD1 C 132.410 0.111 1 317 . 46 PHE CE1 C 131.208 0.057 1 318 . 46 PHE CZ C 129.320 0.054 1 319 . 46 PHE N N 117.893 0.033 1 320 . 47 LYS H H 8.939 0.013 1 321 . 47 LYS HA H 4.944 0.062 1 322 . 47 LYS HB2 H 1.738 0.002 2 323 . 47 LYS HB3 H 1.899 0.002 2 324 . 47 LYS HG2 H 1.458 0.029 2 325 . 47 LYS HG3 H 1.631 0.002 2 326 . 47 LYS HE2 H 2.965 0.052 1 327 . 47 LYS HE3 H 2.965 0.052 1 328 . 47 LYS C C 174.142 0.002 1 329 . 47 LYS N N 119.539 0.014 1 330 . 48 GLN H H 9.052 0.016 1 331 . 48 GLN HA H 3.287 0.032 1 332 . 48 GLN HB2 H 1.740 0.005 2 333 . 48 GLN HB3 H 1.886 0.001 2 334 . 48 GLN HG2 H 2.048 0.033 2 335 . 48 GLN HG3 H 2.153 0.011 2 336 . 48 GLN CA C 58.486 0.043 1 337 . 48 GLN CG C 33.275 0.002 1 338 . 48 GLN CD C 173.502 0.002 1 339 . 48 GLN N N 120.404 0.019 1 340 . 49 GLY H H 8.724 0.010 1 341 . 49 GLY C C 172.880 0.002 1 342 . 49 GLY N N 114.487 0.061 1 343 . 50 GLU H H 8.087 0.026 1 344 . 50 GLU HA H 4.151 0.008 1 345 . 50 GLU HB2 H 1.986 0.009 2 346 . 50 GLU HB3 H 2.288 0.023 2 347 . 50 GLU HG2 H 2.440 0.002 1 348 . 50 GLU HG3 H 2.440 0.002 1 349 . 50 GLU C C 174.573 0.002 1 350 . 50 GLU CB C 31.381 0.010 1 351 . 50 GLU N N 121.849 0.089 1 352 . 51 GLN H H 8.627 0.008 1 353 . 51 GLN HA H 4.743 0.056 1 354 . 51 GLN HB2 H 2.021 0.015 1 355 . 51 GLN HB3 H 2.021 0.015 1 356 . 51 GLN HG2 H 2.317 0.046 1 357 . 51 GLN HG3 H 2.317 0.046 1 358 . 51 GLN CB C 30.256 0.002 1 359 . 51 GLN CD C 174.909 0.002 1 360 . 51 GLN N N 122.498 0.081 1 361 . 52 ILE H H 8.929 0.017 1 362 . 52 ILE HA H 4.266 0.030 1 363 . 52 ILE HB H 1.291 0.030 1 364 . 52 ILE HG12 H 0.651 0.041 2 365 . 52 ILE HG13 H 0.834 0.014 2 366 . 52 ILE HG2 H 0.470 0.013 1 367 . 52 ILE HD1 H -0.002 0.009 1 368 . 52 ILE C C 175.042 0.002 1 369 . 52 ILE CA C 58.317 0.031 1 370 . 52 ILE CB C 40.851 0.032 1 371 . 52 ILE CG1 C 26.628 0.085 1 372 . 52 ILE CG2 C 17.707 0.043 1 373 . 52 ILE CD1 C 11.725 0.026 1 374 . 52 ILE N N 127.685 0.012 1 375 . 53 GLU H H 8.335 0.015 1 376 . 53 GLU HA H 4.462 0.022 1 377 . 53 GLU HB2 H 1.563 0.033 2 378 . 53 GLU HB3 H 1.952 0.019 2 379 . 53 GLU HG2 H 2.266 0.030 1 380 . 53 GLU HG3 H 2.266 0.030 1 381 . 53 GLU C C 174.880 0.002 1 382 . 53 GLU CA C 54.994 0.034 1 383 . 53 GLU CB C 30.982 0.134 1 384 . 53 GLU CG C 36.680 0.129 1 385 . 53 GLU N N 124.625 0.019 1 386 . 54 ILE H H 9.011 0.020 1 387 . 54 ILE HA H 4.299 0.011 1 388 . 54 ILE HB H 1.929 0.019 1 389 . 54 ILE HG12 H 1.116 0.040 1 390 . 54 ILE HG13 H 1.116 0.040 1 391 . 54 ILE HG2 H 0.593 0.014 1 392 . 54 ILE HD1 H 0.482 0.010 1 393 . 54 ILE C C 174.529 0.002 1 394 . 54 ILE CA C 58.970 0.053 1 395 . 54 ILE CB C 35.380 0.045 1 396 . 54 ILE CG1 C 26.115 0.358 1 397 . 54 ILE CG2 C 10.336 0.112 1 398 . 54 ILE CD1 C 17.661 0.112 1 399 . 54 ILE N N 124.026 0.022 1 400 . 55 ILE H H 8.753 0.017 1 401 . 55 ILE HA H 5.023 0.024 1 402 . 55 ILE HB H 2.009 0.023 1 403 . 55 ILE HG12 H 0.927 0.039 2 404 . 55 ILE HG13 H 1.094 0.018 2 405 . 55 ILE HD1 H 0.706 0.028 1 406 . 55 ILE C C 174.976 0.002 1 407 . 55 ILE CA C 60.059 0.021 1 408 . 55 ILE CB C 38.924 0.182 1 409 . 55 ILE CG1 C 26.598 0.035 1 410 . 55 ILE CD1 C 17.382 0.050 1 411 . 55 ILE N N 122.390 0.035 1 412 . 56 ARG H H 7.389 0.018 1 413 . 56 ARG HA H 4.416 0.008 1 414 . 56 ARG HB2 H 1.794 0.006 2 415 . 56 ARG HB3 H 2.080 0.017 2 416 . 56 ARG HG2 H 1.888 0.001 2 417 . 56 ARG HG3 H 2.234 0.023 2 418 . 56 ARG HD2 H 3.161 0.012 2 419 . 56 ARG HD3 H 3.392 0.031 2 420 . 56 ARG C C 174.022 0.002 1 421 . 56 ARG CA C 58.494 0.045 1 422 . 56 ARG CB C 33.898 0.071 1 423 . 56 ARG CG C 27.460 0.075 1 424 . 56 ARG CD C 44.506 0.064 1 425 . 56 ARG N N 118.151 0.030 1 426 . 57 ILE H H 9.371 0.020 1 427 . 57 ILE HA H 4.341 0.011 1 428 . 57 ILE HB H 1.818 0.039 1 429 . 57 ILE HG12 H 0.631 0.036 2 430 . 57 ILE HG13 H 1.151 0.024 2 431 . 57 ILE HG2 H 0.504 0.015 1 432 . 57 ILE HD1 H 0.123 0.020 1 433 . 57 ILE C C 174.881 0.002 1 434 . 57 ILE CA C 61.746 0.034 1 435 . 57 ILE CB C 39.171 0.074 1 436 . 57 ILE CG1 C 26.097 0.009 1 437 . 57 ILE CG2 C 13.132 0.114 1 438 . 57 ILE CD1 C 16.778 0.037 1 439 . 57 ILE N N 125.701 0.054 1 440 . 58 THR H H 7.332 0.016 1 441 . 58 THR HA H 4.638 0.003 1 442 . 58 THR HB H 4.301 0.006 1 443 . 58 THR HG2 H 1.185 0.016 1 444 . 58 THR CA C 60.570 0.047 1 445 . 58 THR CB C 70.711 0.020 1 446 . 58 THR CG2 C 21.650 0.147 1 447 . 58 THR N N 114.254 0.051 1 448 . 59 ASP H H 8.630 0.014 1 449 . 59 ASP HA H 4.245 0.010 1 450 . 59 ASP HB2 H 2.647 0.014 2 451 . 59 ASP HB3 H 2.857 0.006 2 452 . 59 ASP C C 175.903 0.002 1 453 . 59 ASP CA C 55.827 0.051 1 454 . 59 ASP CB C 39.576 0.102 1 455 . 59 ASP N N 111.719 0.026 1 456 . 60 ASN H H 8.044 0.010 1 457 . 60 ASN HA H 5.250 0.005 1 458 . 60 ASN HB2 H 2.413 0.009 2 459 . 60 ASN HB3 H 2.670 0.010 2 460 . 60 ASN CA C 50.556 0.051 1 461 . 60 ASN CB C 39.723 0.101 1 462 . 60 ASN N N 114.399 0.018 1 463 . 62 GLU H H 7.881 0.006 1 464 . 62 GLU HA H 3.974 0.008 1 465 . 62 GLU HB2 H 1.938 0.024 1 466 . 62 GLU HB3 H 1.938 0.024 1 467 . 62 GLU HG2 H 2.203 0.009 1 468 . 62 GLU HG3 H 2.203 0.009 1 469 . 62 GLU C C 172.390 0.002 1 470 . 62 GLU CA C 57.794 0.106 1 471 . 62 GLU CG C 36.100 0.002 1 472 . 62 GLU N N 120.009 0.002 1 473 . 63 GLY H H 8.704 0.011 1 474 . 63 GLY HA2 H 3.773 0.002 2 475 . 63 GLY HA3 H 4.024 0.002 2 476 . 63 GLY C C 175.514 0.002 1 477 . 63 GLY N N 111.281 0.012 1 478 . 64 LYS H H 7.759 0.011 1 479 . 64 LYS HA H 5.143 0.016 1 480 . 64 LYS HB2 H 1.521 0.014 2 481 . 64 LYS HB3 H 1.719 0.016 2 482 . 64 LYS HG2 H 1.185 0.022 2 483 . 64 LYS HG3 H 1.398 0.008 2 484 . 64 LYS HE2 H 2.778 0.018 1 485 . 64 LYS HE3 H 2.778 0.018 1 486 . 64 LYS C C 174.278 0.002 1 487 . 64 LYS CA C 54.689 0.044 1 488 . 64 LYS CB C 35.682 0.249 1 489 . 64 LYS CG C 29.057 0.077 1 490 . 64 LYS CE C 42.067 0.362 1 491 . 64 LYS N N 117.485 0.051 1 492 . 65 TRP H H 9.108 0.018 1 493 . 65 TRP HA H 5.421 0.013 1 494 . 65 TRP HB2 H 2.925 0.019 2 495 . 65 TRP HB3 H 3.116 0.009 2 496 . 65 TRP HD1 H 7.361 0.009 1 497 . 65 TRP HE1 H 10.415 0.006 1 498 . 65 TRP HE3 H 7.065 0.028 1 499 . 65 TRP CA C 53.196 0.052 1 500 . 65 TRP CB C 33.209 0.188 1 501 . 65 TRP CD1 C 109.304 64.497 1 502 . 65 TRP CE3 C 118.956 0.144 1 503 . 65 TRP N N 119.028 0.048 1 504 . 65 TRP NE1 N 130.146 0.018 1 505 . 66 LEU H H 8.387 0.020 1 506 . 66 LEU HA H 4.818 0.013 1 507 . 66 LEU HB2 H 1.479 0.009 2 508 . 66 LEU HB3 H 2.073 0.013 2 509 . 66 LEU HG H 1.091 0.044 1 510 . 66 LEU HD1 H -0.204 0.006 2 511 . 66 LEU HD2 H 0.680 0.010 2 512 . 66 LEU CA C 54.655 0.282 1 513 . 66 LEU CB C 43.926 0.054 1 514 . 66 LEU CG C 27.383 0.002 1 515 . 66 LEU CD1 C 21.536 0.062 2 516 . 66 LEU CD2 C 26.863 0.083 2 517 . 66 LEU N N 122.538 0.000 1 518 . 67 GLY H H 8.724 0.004 1 519 . 67 GLY HA2 H 3.450 0.020 2 520 . 67 GLY HA3 H 5.182 0.014 2 521 . 67 GLY C C 180.649 0.002 1 522 . 67 GLY CA C 45.088 0.160 1 523 . 67 GLY N N 114.888 0.028 1 524 . 68 ARG H H 8.783 0.011 1 525 . 68 ARG HA H 5.581 0.014 1 526 . 68 ARG HB2 H 0.684 0.031 2 527 . 68 ARG HB3 H 0.909 0.010 2 528 . 68 ARG HG2 H 1.332 0.043 1 529 . 68 ARG HG3 H 1.332 0.043 1 530 . 68 ARG HD2 H 2.423 0.020 2 531 . 68 ARG HD3 H 2.581 0.023 2 532 . 68 ARG C C 173.532 0.002 1 533 . 68 ARG CA C 53.552 0.142 1 534 . 68 ARG CB C 33.108 0.065 1 535 . 68 ARG CG C 22.741 0.076 1 536 . 68 ARG CD C 44.682 0.056 1 537 . 68 ARG N N 114.723 0.011 1 538 . 69 THR H H 8.427 0.021 1 539 . 69 THR HA H 4.768 0.030 1 540 . 69 THR HB H 1.326 0.005 1 541 . 69 THR C C 172.693 0.002 1 542 . 69 THR CA C 59.370 0.002 1 543 . 69 THR N N 110.758 0.025 1 544 . 70 ALA H H 9.602 0.011 1 545 . 70 ALA HA H 4.127 0.018 1 546 . 70 ALA HB H 1.476 0.005 1 547 . 70 ALA C C 171.092 0.002 1 548 . 70 ALA CA C 54.363 0.002 1 549 . 70 ALA CB C 18.426 0.042 1 550 . 70 ALA N N 124.715 0.027 1 551 . 71 ARG H H 7.467 0.022 1 552 . 71 ARG HA H 4.334 0.022 1 553 . 71 ARG HB2 H 1.701 0.018 2 554 . 71 ARG HB3 H 2.028 0.024 2 555 . 71 ARG HD2 H 3.228 0.033 2 556 . 71 ARG HD3 H 3.239 0.002 2 557 . 71 ARG C C 172.967 0.002 1 558 . 71 ARG N N 113.470 0.034 1 559 . 72 GLY H H 8.021 0.014 1 560 . 72 GLY HA2 H 3.490 0.024 2 561 . 72 GLY HA3 H 4.244 0.029 2 562 . 72 GLY C C 175.963 0.002 1 563 . 72 GLY N N 107.442 0.002 1 564 . 73 SER H H 7.009 0.026 1 565 . 73 SER HA H 4.807 0.011 1 566 . 73 SER HB2 H 3.742 0.026 2 567 . 73 SER HB3 H 3.894 0.028 2 568 . 73 SER C C 177.244 0.002 1 569 . 73 SER CA C 57.773 0.011 1 570 . 73 SER CB C 63.748 0.034 1 571 . 73 SER N N 114.920 0.040 1 572 . 74 TYR H H 8.712 0.008 1 573 . 74 TYR HA H 5.318 0.015 1 574 . 74 TYR HB2 H 2.169 0.014 1 575 . 74 TYR HB3 H 2.881 0.014 1 576 . 74 TYR HD1 H 6.848 0.013 1 577 . 74 TYR HE1 H 6.534 0.008 1 578 . 74 TYR C C 173.486 0.002 1 579 . 74 TYR CA C 56.546 0.053 1 580 . 74 TYR CB C 43.243 0.068 1 581 . 74 TYR CD1 C 133.275 0.061 1 582 . 74 TYR CE1 C 118.025 0.129 1 583 . 74 TYR N N 121.604 0.018 1 584 . 75 GLY H H 8.359 0.012 1 585 . 75 GLY HA2 H 3.543 0.023 2 586 . 75 GLY HA3 H 3.814 0.024 2 587 . 75 GLY C C 178.401 0.002 1 588 . 75 GLY CA C 45.207 0.132 1 589 . 75 GLY N N 104.911 0.022 1 590 . 76 TYR H H 9.219 0.008 1 591 . 76 TYR HA H 5.562 0.020 1 592 . 76 TYR HB2 H 2.893 0.030 1 593 . 76 TYR HB3 H 3.045 0.019 1 594 . 76 TYR HD1 H 7.208 0.036 1 595 . 76 TYR HE1 H 6.955 0.023 1 596 . 76 TYR C C 172.630 0.002 1 597 . 76 TYR CA C 58.485 0.055 1 598 . 76 TYR CB C 40.179 0.164 1 599 . 76 TYR CD1 C 132.275 0.194 1 600 . 76 TYR CE1 C 125.431 39.884 1 601 . 76 TYR N N 118.865 0.040 1 602 . 77 ILE H H 9.366 0.013 1 603 . 77 ILE HA H 4.471 0.020 1 604 . 77 ILE HB H 1.619 0.018 1 605 . 77 ILE HG2 H 0.966 0.012 1 606 . 77 ILE HD1 H 0.553 0.016 1 607 . 77 ILE C C 175.363 0.002 1 608 . 77 ILE CA C 59.762 0.041 1 609 . 77 ILE CB C 43.145 0.045 1 610 . 77 ILE CG2 C 18.274 0.043 1 611 . 77 ILE CD1 C 16.869 0.034 1 612 . 77 ILE N N 119.706 0.028 1 613 . 78 LYS H H 9.477 0.020 1 614 . 78 LYS HA H 4.457 0.013 1 615 . 78 LYS HB2 H 1.763 0.012 1 616 . 78 LYS HB3 H 1.763 0.012 1 617 . 78 LYS HG2 H 1.356 0.014 1 618 . 78 LYS HG3 H 1.356 0.014 1 619 . 78 LYS HD2 H 1.606 0.002 1 620 . 78 LYS HD3 H 1.606 0.002 1 621 . 78 LYS HE2 H 2.874 0.018 1 622 . 78 LYS HE3 H 2.874 0.018 1 623 . 78 LYS C C 171.328 0.002 1 624 . 78 LYS CA C 57.318 0.032 1 625 . 78 LYS CB C 32.841 0.002 1 626 . 78 LYS CG C 26.150 0.002 1 627 . 78 LYS N N 128.010 0.029 1 628 . 79 THR H H 7.897 0.010 1 629 . 79 THR HA H 2.864 0.016 1 630 . 79 THR HB H 3.132 0.017 1 631 . 79 THR HG2 H -0.187 0.021 1 632 . 79 THR C C 175.049 0.002 1 633 . 79 THR CA C 65.323 0.028 1 634 . 79 THR CB C 67.198 0.061 1 635 . 79 THR CG2 C 19.628 0.128 1 636 . 79 THR N N 115.821 0.008 1 637 . 80 THR H H 6.779 0.028 1 638 . 80 THR HA H 4.125 0.012 1 639 . 80 THR HB H 4.360 0.002 1 640 . 80 THR HG2 H 1.146 0.013 1 641 . 80 THR C C 174.649 0.002 1 642 . 80 THR CA C 61.784 0.006 1 643 . 80 THR CB C 68.660 0.011 1 644 . 80 THR CG2 C 22.163 0.021 1 645 . 80 THR N N 105.365 0.032 1 646 . 81 ALA H H 7.827 0.016 1 647 . 81 ALA HA H 4.412 0.005 1 648 . 81 ALA HB H 1.594 0.012 1 649 . 81 ALA C C 173.600 0.002 1 650 . 81 ALA CA C 52.879 0.049 1 651 . 81 ALA CB C 20.263 0.038 1 652 . 81 ALA N N 122.805 0.034 1 653 . 82 VAL H H 7.098 0.025 1 654 . 82 VAL HA H 5.116 0.013 1 655 . 82 VAL HB H 1.763 0.033 1 656 . 82 VAL HG1 H 0.487 0.021 2 657 . 82 VAL HG2 H 0.674 0.021 2 658 . 82 VAL C C 176.094 0.002 1 659 . 82 VAL CA C 58.044 0.045 1 660 . 82 VAL CB C 36.155 0.051 1 661 . 82 VAL CG1 C 22.440 0.050 2 662 . 82 VAL CG2 C 18.305 0.107 2 663 . 82 VAL N N 107.302 0.032 1 664 . 83 GLU H H 8.501 0.015 1 665 . 83 GLU HA H 4.709 0.020 1 666 . 83 GLU HB2 H 1.817 0.035 2 667 . 83 GLU HB3 H 1.913 0.002 2 668 . 83 GLU HG2 H 2.135 0.034 1 669 . 83 GLU HG3 H 2.135 0.034 1 670 . 83 GLU C C 173.725 0.002 1 671 . 83 GLU N N 119.286 0.042 1 672 . 84 ILE H H 8.780 0.013 1 673 . 84 ILE HA H 3.876 0.016 1 674 . 84 ILE HB H 1.385 0.011 1 675 . 84 ILE HG12 H 0.684 0.016 2 676 . 84 ILE HG13 H 0.687 0.018 2 677 . 84 ILE HG2 H 0.287 0.031 1 678 . 84 ILE HD1 H 0.139 0.011 1 679 . 84 ILE C C 175.331 0.002 1 680 . 84 ILE CA C 61.771 0.262 1 681 . 84 ILE CB C 38.687 0.043 1 682 . 84 ILE CG1 C 28.214 0.002 1 683 . 84 ILE CG2 C 12.443 0.035 1 684 . 84 ILE CD1 C 16.879 0.002 1 685 . 84 ILE N N 125.569 0.113 1 686 . 85 ASP H H 8.492 0.013 1 687 . 85 ASP HA H 4.671 0.005 1 688 . 85 ASP HB2 H 2.354 0.010 2 689 . 85 ASP HB3 H 2.662 0.011 2 690 . 85 ASP C C 173.713 0.002 1 691 . 85 ASP N N 125.688 0.066 1 692 . 86 TYR H H 8.329 0.011 1 693 . 86 TYR HA H 4.286 0.042 1 694 . 86 TYR HB2 H 2.836 0.009 1 695 . 86 TYR HB3 H 3.086 0.011 1 696 . 86 TYR HD1 H 7.090 0.018 1 697 . 86 TYR HE1 H 6.732 0.024 1 698 . 86 TYR C C 173.280 0.002 1 699 . 86 TYR CA C 59.843 0.017 1 700 . 86 TYR CB C 38.537 0.109 1 701 . 86 TYR CD1 C 133.226 0.073 1 702 . 86 TYR CE1 C 118.120 0.187 1 703 . 86 TYR N N 123.735 0.065 1 704 . 87 ASP H H 8.407 0.025 1 705 . 87 ASP HA H 4.597 0.002 1 706 . 87 ASP HB2 H 2.708 0.002 1 707 . 87 ASP HB3 H 2.708 0.002 1 708 . 87 ASP C C 172.573 0.002 1 709 . 87 ASP N N 120.806 0.108 1 710 . 88 SER H H 8.070 0.042 1 711 . 88 SER C C 174.544 0.002 1 712 . 88 SER N N 116.163 0.006 1 713 . 89 LEU H H 7.975 0.016 1 714 . 89 LEU C C 172.129 0.002 1 715 . 89 LEU N N 122.594 0.037 1 716 . 90 LYS H H 7.917 0.019 1 717 . 90 LYS N N 120.037 0.048 1 718 . 91 LEU H H 7.914 0.002 1 719 . 91 LEU N N 121.017 0.002 1 720 . 92 LYS H H 8.045 0.002 1 721 . 92 LYS N N 121.247 0.002 1 722 . 93 LYS H H 8.535 0.002 1 723 . 93 LYS N N 122.715 0.002 1 724 . 94 ASP H H 8.308 0.015 1 725 . 94 ASP N N 121.044 0.008 1 726 . 95 LEU H H 8.095 0.002 1 727 . 95 LEU N N 121.366 0.002 1 728 . 96 GLU H H 8.164 0.003 1 729 . 96 GLU N N 120.092 0.007 1 stop_ save_